D233-0541 Screening compound: methyl 2-(5-chloro-2-{[(4-fluorophenyl)methyl]sulfanyl}pyrimidine-4-amido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

D233-0541 Screening compound: methyl 2-(5-chloro-2-{[(4-fluorophenyl)methyl]sulfanyl}pyrimidine-4-amido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate
D233-0541 Screening compound: methyl 2-(5-chloro-2-{[(4-fluorophenyl)methyl]sulfanyl}pyrimidine-4-amido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D233-0541
methyl 2-(5-chloro-2-{[(4-fluorophenyl)methyl]sulfanyl}pyrimidine-4-amido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

D233-0541

Molecular Formula

C21H17ClFN3O3S2 (C21 H17 ClFN3 O3 S2)

Compound Name

methyl 2-(5-chloro-2-{[(4-fluorophenyl)methyl]sulfanyl}pyrimidine-4-amido)-4H,5H,6H-cyclopenta[b]thiophene-3-carboxylate

IUPAC name

methyl 2-(5-chloro-2-{[(4-fluorophenyl)methyl]sulfanyl}pyrimidine-4-amido)-4H5H6H-cyclopenta[b]thiophene-3-carboxylate

SMILES

COC(c1c(NC(c(nc(nc2)SCc(cc3)ccc3F)c2Cl)=O)sc2c1CCC2)=O

InChI

InChI=1S/C21H17ClFN3O3S2/c1-29-20(28)16-13-3-2-4-15(13)31-19(16)26-18(27)17-14(22)9-24-21(25-17)30-10-11-5-7-12(23)8-6-11/h5-9H,2-4,10H2,1H3,(H,26,27)

InChI Key

BODFKAOXWUTXPQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD07426269

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.97

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.899

Distribution Coefficient, logD

0.032

Water Solubility, LogSw

-5.13

Polar Surface Area

62.898

Acid Dissociation Constant (pKa)

2.53

Base Dissociation Constant (pKb)

-4.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

D233-0541 in Drug Discovery

Included in Screening Libraries

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with D233-0541 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D233-0541?
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What is the minimum amount of D233-0541 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D233-0541
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D233-0541
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of D233-0541 available by request